methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]phenyl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C38H51N7O7 — CID 67522657

IUPACmethyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]phenyl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc(-c2ccc(C3CN=C([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)N3)cc2)cc1)C(C)C
InChIInChI=1S/C38H51N7O7/c1-22(2)31(42-37(49)51-5)35(47)44-19-7-9-29(44)33-39-21-28(41-33)26-13-11-24(12-14-26)25-15-17-27(18-16-25)40-34(46)30-10-8-20-45(30)36(48)32(23(3)4)43-38(50)52-6/h11-18,22-23,28-32H,7-10,19-21H2,1-6H3,(H,39,41)(H,40,46)(H,42,49)(H,43,50)/t28?,29-,30-,31-,32-/m0/s1
InChIKeyCHWLWFRQTJDZDW-WSWWURNFSA-N
MW717.87 g/mol
LogP4.08
Rot. Bonds11

About methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]phenyl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]phenyl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 67522657) has the molecular formula C38H51N7O7 and a molecular weight of 717.87 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]phenyl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]phenyl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID67522657
Molecular FormulaC38H51N7O7
Molecular Weight717.87 g/mol
Exact Mass717.38
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]phenyl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc(-c2ccc(C3CN=C([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)N3)cc2)cc1)C(C)C
InChIInChI=1S/C38H51N7O7/c1-22(2)31(42-37(49)51-5)35(47)44-19-7-9-29(44)33-39-21-28(41-33)26-13-11-24(12-14-26)25-15-17-27(18-16-25)40-34(46)30-10-8-20-45(30)36(48)32(23(3)4)43-38(50)52-6/h11-18,22-23,28-32H,7-10,19-21H2,1-6H3,(H,39,41)(H,40,46)(H,42,49)(H,43,50)/t28?,29-,30-,31-,32-/m0/s1
InChIKeyCHWLWFRQTJDZDW-WSWWURNFSA-N
XLogP4.08
TPSA170.77 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500717.87
LogP ≤ 54.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]phenyl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]phenyl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]phenyl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 67522657) is methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]phenyl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]phenyl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]phenyl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc(-c2ccc(C3CN=C([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)N3)cc2)cc1)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]phenyl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is CHWLWFRQTJDZDW-WSWWURNFSA-N. The full InChI is InChI=1S/C38H51N7O7/c1-22(2)31(42-37(49)51-5)35(47)44-19-7-9-29(44)33-39-21-28(41-33)26-13-11-24(12-14-26)25-15-17-27(18-16-25)40-34(46)30-10-8-20-45(30)36(48)32(23(3)4)43-38(50)52-6/h11-18,22-23,28-32H,7-10,19-21H2,1-6H3,(H,39,41)(H,40,46)(H,42,49)(H,43,50)/t28?,29-,30-,31-,32-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]phenyl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]phenyl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 717.87 g/mol, XLogP of 4.08, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]phenyl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 67522657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).